Small and abundant molecules as building blocks for value added chemicals from fundamental principles to catalyst design

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The aim of this project is to develop and apply computational methods for the design earth abundant metals-based catalysts for the conversion of gas-phase molecules such as CO2 and CH4 to value added chemicals. The specific objectives will be to: (i) develop protocols to predict the structure of hybrid metal clusters / metal oxide catalysts interfaces; (ii) Generation of on-the-fly machine learning forcefields to accurately describe the structure of catalysts, substrates and their interaction; (iii) Investigating the elementary steps controlling the catalytic conversion of CO2 conversions to two-carbon products.